Di-p-toluoyl-D-tartaric Acid

Introduction

CAS No. :	32634-68-7	MDL No. :	MFCD00008552
Formula :	C20H18O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMIBUZBMZCBCAT-HOTGVXAUSA-N
M.W :	386.35	Pubchem ID :	263211
Synonyms :		Chemical Name :	Di-p-toluoyl-D-tartaric Acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.42
TPSA :	127.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0349 mg/ml ; 0.0000904 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000851 mg/ml ; 0.0000022 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0552 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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